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Geometry for B2H6 (Diborane) 1Ag D2H

1910171554
InChI=1S/B2H6/c1-3-2-4-1/h1-2H2 INChIKey=KLDBIFITUCWVCC-UHFFFAOYSA-N

PBEPBEultrafine/6-31G*


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.8833 0.0000 0.0000   0.8833 0.0000 0.0000
B2 -0.8833 0.0000 0.0000   -0.8833 0.0000 0.0000
H3 0.0000 0.0000 0.9870   0.0000 0.0000 0.9870
H4 0.0000 0.0000 -0.9870   0.0000 0.0000 -0.9870
H5 1.4662 1.0499 0.0000   1.4662 1.0499 0.0000
H6 1.4662 -1.0499 0.0000   1.4662 -1.0499 0.0000
H7 -1.4662 1.0499 0.0000   -1.4662 1.0499 0.0000
H8 -1.4662 -1.0499 0.0000   -1.4662 -1.0499 0.0000
Atom - Atom Distances (Å)
  B1 B2 H3 H4 H5 H6 H7 H8
B1 1.7666 1.3245 1.3245 1.2009 1.2009 2.5735 2.5735
B2 1.7666 1.3245 1.3245 2.5735 2.5735 1.2009 1.2009
H3 1.3245 1.3245 1.9740 2.0558 2.0558 2.0558 2.0558
H4 1.3245 1.3245 1.9740 2.0558 2.0558 2.0558 2.0558
H5 1.2009 2.5735 2.0558 2.0558 2.0999 2.9325 3.6068
H6 1.2009 2.5735 2.0558 2.0558 2.0999 3.6068 2.9325
H7 2.5735 1.2009 2.0558 2.0558 2.9325 3.6068 2.0999
H8 2.5735 1.2009 2.0558 2.0558 3.6068 2.9325 2.0999
Maximum atom distance is 3.6068Å between atoms H5 and H8.
picture of Diborane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
B1 H3 B2 83.654 B1 H4 B2 83.654
H3 B1 H4 96.346 H3 B1 H5 108.887
H3 B1 H6 108.887 H3 B2 H4 96.346
H3 B2 H7 108.887 H3 B2 H8 108.887
H4 B1 H5 108.887 H4 B1 H6 108.887
H4 B2 H7 108.887 H4 B2 H8 108.887
H5 B1 H6 121.922 H7 B2 H8 121.922

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.